tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate

C16H23N3O3 — CID 7056297

IUPACtert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](C#N)N(O)Cc1ccccc1
InChIInChI=1S/C16H23N3O3/c1-12(18-15(20)22-16(2,3)4)14(10-17)19(21)11-13-8-6-5-7-9-13/h5-9,12,14,21H,11H2,1-4H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyRMXAIIKEGNPWLZ-GXTWGEPZSA-N
MW305.38 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate

tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate (PubChem CID 7056297) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
PubChem CID7056297
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](C#N)N(O)Cc1ccccc1
InChIInChI=1S/C16H23N3O3/c1-12(18-15(20)22-16(2,3)4)14(10-17)19(21)11-13-8-6-5-7-9-13/h5-9,12,14,21H,11H2,1-4H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyRMXAIIKEGNPWLZ-GXTWGEPZSA-N
XLogP2.68
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
tert-butyl N-[(1R,2S)-1-[benzyl(hydroxy)amino]-1-(furan-2-yl)propan-2-yl]carbamate
CID 102069202
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
CID 131010587
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate (CID 7056297) is tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@@H](C#N)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate?
The InChIKey is RMXAIIKEGNPWLZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(18-15(20)22-16(2,3)4)14(10-17)19(21)11-13-8-6-5-7-9-13/h5-9,12,14,21H,11H2,1-4H3,(H,18,20)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate?
tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-[benzyl(hydroxy)amino]-1-cyanopropan-2-yl]carbamate is sourced from PubChem (CID 7056297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).